1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine

C12H16BrN3 — CID 110981617

IUPAC1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1cccc(Br)c1
InChIInChI=1S/C12H16BrN3/c1-3-7-15-12(14-2)16-9-10-5-4-6-11(13)8-10/h3-6,8H,1,7,9H2,2H3,(H2,14,15,16)
InChIKeyOQPUGNCLVDQGLO-UHFFFAOYSA-N
MW282.19 g/mol
LogP2.30
Rot. Bonds4

About 1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine

1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine (PubChem CID 110981617) has the molecular formula C12H16BrN3 and a molecular weight of 282.19 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
PubChem CID110981617
Molecular FormulaC12H16BrN3
Molecular Weight282.19 g/mol
Exact Mass281.05
IUPAC Name1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1cccc(Br)c1
InChIInChI=1S/C12H16BrN3/c1-3-7-15-12(14-2)16-9-10-5-4-6-11(13)8-10/h3-6,8H,1,7,9H2,2H3,(H2,14,15,16)
InChIKeyOQPUGNCLVDQGLO-UHFFFAOYSA-N
XLogP2.30
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981529
1-[(3-bromophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232658
2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 110980915
2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981698
1-[(3-bromophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134372
2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110983099
1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001765
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 111548459
1-[(3-bromophenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111883453
N-[(3-bromophenyl)methyl]prop-2-en-1-amine
CID 4717920
1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111883471
1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981419

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
The IUPAC name of 1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine (CID 110981617) is 1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
The InChIKey is OQPUGNCLVDQGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3/c1-3-7-15-12(14-2)16-9-10-5-4-6-11(13)8-10/h3-6,8H,1,7,9H2,2H3,(H2,14,15,16).
What are the key properties of 1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine has a molecular weight of 282.19 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine is sourced from PubChem (CID 110981617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).